LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -37.3118 0) to (18.6541 37.3118 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.30479 4.30479 3.65836 Created 210 atoms create_atoms CPU = 0.000142813 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.30479 4.30479 3.65836 Created 210 atoms create_atoms CPU = 5.29289e-05 secs 210 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 21 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 415 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1625.4579 0 -1625.4579 21886.406 104 0 -1656.6542 0 -1656.6542 -909.11297 Loop time of 0.271309 on 1 procs for 104 steps with 415 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1625.45788925 -1656.65295173 -1656.65422257 Force two-norm initial, final = 37.3449 0.116161 Force max component initial, final = 8.86704 0.0424428 Final line search alpha, max atom move = 1 0.0424428 Iterations, force evaluations = 104 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26265 | 0.26265 | 0.26265 | 0.0 | 96.81 Neigh | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.56 Comm | 0.0047181 | 0.0047181 | 0.0047181 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002419 | | | 0.89 Nlocal: 415 ave 415 max 415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4045 ave 4045 max 4045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56562 ave 56562 max 56562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56562 Ave neighs/atom = 136.294 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -1656.6542 0 -1656.6542 -909.11297 5092.5694 606 0 -1671.8297 0 -1671.8297 7139.741 4865.6513 Loop time of 0.818396 on 1 procs for 502 steps with 415 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1656.65422257 -1671.82862774 -1671.82965862 Force two-norm initial, final = 117.662 2.66962 Force max component initial, final = 105.831 1.89635 Final line search alpha, max atom move = 0.000373685 0.000708636 Iterations, force evaluations = 502 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76066 | 0.76066 | 0.76066 | 0.0 | 92.95 Neigh | 0.0030291 | 0.0030291 | 0.0030291 | 0.0 | 0.37 Comm | 0.013099 | 0.013099 | 0.013099 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0416 | | | 5.08 Nlocal: 415 ave 415 max 415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60544 ave 60544 max 60544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60544 Ave neighs/atom = 145.889 Neighbor list builds = 2 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1671.8297 0 -1671.8297 7139.741 Loop time of 1.19209e-06 on 1 procs for 0 steps with 415 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 415 ave 415 max 415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60518 ave 60518 max 60518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60518 Ave neighs/atom = 145.827 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.603 | 4.603 | 4.603 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -1671.8297 -1671.8297 16.451436 74.623611 3.9633362 7139.741 7139.741 -54.398382 22150.111 -676.48945 2.2269737 654.12482 Loop time of 9.53674e-07 on 1 procs for 0 steps with 415 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 415 ave 415 max 415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30259 ave 30259 max 30259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60518 ave 60518 max 60518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60518 Ave neighs/atom = 145.827 Neighbor list builds = 0 Dangerous builds = 0 415 -1671.82965861667 eV 2.2269737069224 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01